(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride

C19H30ClN3O4 — CID 119703390

IUPAC(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1OC.Cl
InChIInChI=1S/C19H29N3O4.ClH/c1-13(2)11-15(20)19(24)22-9-7-21(8-10-22)18(23)14-5-6-16(25-3)17(12-14)26-4;/h5-6,12-13,15H,7-11,20H2,1-4H3;1H/t15-;/m0./s1
InChIKeyXVTZDEKOWCUIHE-RSAXXLAASA-N
MW399.92 g/mol
LogP1.78
Rot. Bonds6

About (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride

(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride (PubChem CID 119703390) has the molecular formula C19H30ClN3O4 and a molecular weight of 399.92 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
PubChem CID119703390
Molecular FormulaC19H30ClN3O4
Molecular Weight399.92 g/mol
Exact Mass399.19
IUPAC Name(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1OC.Cl
InChIInChI=1S/C19H29N3O4.ClH/c1-13(2)11-15(20)19(24)22-9-7-21(8-10-22)18(23)14-5-6-16(25-3)17(12-14)26-4;/h5-6,12-13,15H,7-11,20H2,1-4H3;1H/t15-;/m0./s1
InChIKeyXVTZDEKOWCUIHE-RSAXXLAASA-N
XLogP1.78
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119710221
(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 119708731
[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119278584
(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119730005
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119710666
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 55545946
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 70457281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride (CID 119703390) is (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride is COc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1OC.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The InChIKey is XVTZDEKOWCUIHE-RSAXXLAASA-N. The full InChI is InChI=1S/C19H29N3O4.ClH/c1-13(2)11-15(20)19(24)22-9-7-21(8-10-22)18(23)14-5-6-16(25-3)17(12-14)26-4;/h5-6,12-13,15H,7-11,20H2,1-4H3;1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119703390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).